2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid

C14H16FNO3S — CID 103925741

IUPAC2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCSCC1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3S/c15-12-8-10(1-2-11(12)14(18)19)16-13(17)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeyOZHMIWUBPDBKIT-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.00
Rot. Bonds4

About 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid

2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid (PubChem CID 103925741) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
PubChem CID103925741
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CC1CCSCC1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H16FNO3S/c15-12-8-10(1-2-11(12)14(18)19)16-13(17)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeyOZHMIWUBPDBKIT-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
CID 80709494
N-(3-amino-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83146084
N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83136542
2-fluoro-4-(thian-4-ylcarbamoylamino)benzoic acid
CID 107796479
4-bromo-2-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83145281
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-fluoro-4-[[2-(oxan-2-yl)acetyl]amino]benzoic acid
CID 107792703
3-[4-[[2-(thian-4-yl)acetyl]amino]phenyl]propanoic acid
CID 83136913
N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
CID 83138099
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
2-fluoro-4-(thian-3-ylcarbamoylamino)benzoic acid
CID 107796478
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid (CID 103925741) is 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid is O=C(CC1CCSCC1)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
The InChIKey is OZHMIWUBPDBKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-12-8-10(1-2-11(12)14(18)19)16-13(17)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19).
What are the key properties of 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid?
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 103925741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).